ethyl 2-[(4-iodo-6,7-dimethoxyquinazolin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate

C17H17IN4O4S — CID 142196719

About ethyl 2-[(4-iodo-6,7-dimethoxyquinazolin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[(4-iodo-6,7-dimethoxyquinazolin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 142196719) has the molecular formula C17H17IN4O4S and a molecular weight of 500.32 g/mol. Its IUPAC name is ethyl 2-[(4-iodo-6,7-dimethoxyquinazolin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(4-iodo-6,7-dimethoxyquinazolin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 142196719
• Molecular Formula: C17H17IN4O4S
• Molecular Weight: 500.32 g/mol
• Exact Mass: 500.00
• IUPAC Name: ethyl 2-[(4-iodo-6,7-dimethoxyquinazolin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(Nc2nc(I)c3cc(OC)c(OC)cc3n2)nc1C
• InChI: InChI=1S/C17H17IN4O4S/c1-5-26-15(23)13-8(2)19-17(27-13)22-16-20-10-7-12(25-4)11(24-3)6-9(10)14(18)21-16/h6-7H,5H2,1-4H3,(H,19,20,21,22)
• InChIKey: GNHDLTFVQGAUQV-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 95.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.32
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-iodo-6,7-dimethoxyquinazolin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[(4-iodo-6,7-dimethoxyquinazolin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 142196719) is ethyl 2-[(4-iodo-6,7-dimethoxyquinazolin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[(4-iodo-6,7-dimethoxyquinazolin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[(4-iodo-6,7-dimethoxyquinazolin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(I)c3cc(OC)c(OC)cc3n2)nc1C.

What is the InChIKey of ethyl 2-[(4-iodo-6,7-dimethoxyquinazolin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is GNHDLTFVQGAUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17IN4O4S/c1-5-26-15(23)13-8(2)19-17(27-13)22-16-20-10-7-12(25-4)11(24-3)6-9(10)14(18)21-16/h6-7H,5H2,1-4H3,(H,19,20,21,22).

What are the key properties of ethyl 2-[(4-iodo-6,7-dimethoxyquinazolin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[(4-iodo-6,7-dimethoxyquinazolin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 500.32 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(4-iodo-6,7-dimethoxyquinazolin-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 142196719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).